Ab Initio Calculations of Transport Properties of Vanadium Oxides

Document Type

Article

Publication Date

4-1-2018

Abstract

The temperature-dependent transport properties of vanadium oxides have been studied near the Fermi energy using the Kohn–Sham band structure approach combined with Boltzmann transport equations. V2O5 exhibits significant thermoelectric properties, which can be attributed to its layered structure and stability. Highly anisotropic electrical conduction in V2O5 is clearly manifested in the calculations. Due to specific details of the band structure and anisotropic electron–phonon interactions, maxima and crossovers are also seen in the temperature-dependent Seebeck coefficient of V2O5. During the phase transition of VO2, the Seebeck coefficient changes by 18.9 µV/K, which is close to (within 10% of) the observed discontinuity of 17.3 µV/K.

Identifier

85040788069 (Scopus)

Publication Title

JOM

External Full Text Location

https://doi.org/10.1007/s11837-018-2741-3

e-ISSN

15431851

ISSN

10474838

First Page

561

Last Page

565

Issue

4

Volume

70

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